导航

HEAS Data Platform · 材料科学计算数据库

AcLa2I9

Alexandria ALEX

Alex-ID: agm102003172 · 空间群: Pm (#6)

基础信息

化学式
AcLa2I9
Alex-ID
agm102003172
元素数
3
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
593.96
ų
晶胞参数 a
4.9515
Å
晶胞参数 b
10.7722
Å
晶胞参数 c
12.3809
Å
α 角
64.08
°
β 角
90.04
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
AcLa2I9
Ac
1.00 · 8.3%
La
2.00 · 16.7%
I
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1115
eV/atom
形成能
-1.4308
eV/atom
校正后总能量
-45.0842
eV
原始总能量
-45.0842
eV

电子结构

间接带隙
2.0812
eV
直接带隙
2.0987
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_622_spg1

分解产物

LaI3 AcI3

计算时间

2025-05-19 19:25:14

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm102003172).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm102003172
data_agm102003172
_cell_length_a     4.95146
_cell_length_b     10.77216
_cell_length_c     12.38089
_cell_angle_alpha  64.08479
_cell_angle_beta   90.03976
_cell_angle_gamma  89.98726
_cell_volume       593.96451
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.37479 0.91493 0.08209 1.00000
  La1 La 0.87556 0.32991 0.26106 1.00000
  La2 La 0.87399 0.74032 0.71770 1.00000
  I1 I 0.87443 0.10783 0.91834 1.00000
  I2 I 0.87830 0.38346 0.47716 1.00000
  I3 I 0.87500 0.47838 0.95927 1.00000
  I4 I 0.37566 0.56006 0.18360 1.00000
  I5 I 0.87513 0.80939 0.27286 1.00000
  I6 I 0.37424 0.86448 0.82251 1.00000
  I7 I 0.37394 0.62730 0.62581 1.00000
  I8 I 0.87378 0.01480 0.48714 1.00000
  I9 I 0.37517 0.16916 0.19246 1.00000
获取直接链接